mirror of
https://github.com/triqs/dft_tools
synced 2024-10-28 09:48:17 +01:00
b355173cf1
* previously the default gf_struct_solver had keys up / down, inconsistent with the default behavior after analyse_block_structure was run: up_0 / down_0. Now the default solver structure always has the _0 in the key. * old behavior resulted in error when analyse_block_structure was called twice * fixed analyse block structure tests with new changes * to correctly use analyse_block_structure use now extract_G_loc(transform_to_solver_blocks=False) * changed density_matrix function to use directly extract_G_loc() if using_gf is selected. * print deprecation warning in density_matrix, same can be achieved via extract_G_loc and [G.density() for G in Gloc] * new function density_matrix_using_point_integration() * enforce in analyse block structure that input dm or G is list with length of n_corr_shells * correct doc string for how include_shells are given * fixed other tests accordingly * fixed small bug in initial block structure regarding length of lists
44 lines
1.6 KiB
Python
44 lines
1.6 KiB
Python
|
|
################################################################################
|
|
#
|
|
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
#
|
|
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
|
|
#
|
|
# TRIQS is free software: you can redistribute it and/or modify it under the
|
|
# terms of the GNU General Public License as published by the Free Software
|
|
# Foundation, either version 3 of the License, or (at your option) any later
|
|
# version.
|
|
#
|
|
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
|
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
|
# details.
|
|
#
|
|
# You should have received a copy of the GNU General Public License along with
|
|
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
|
#
|
|
################################################################################
|
|
|
|
from h5 import HDFArchive
|
|
from triqs_dft_tools.sumk_dft_tools import SumkDFTTools
|
|
import triqs.utility.mpi as mpi
|
|
from triqs.utility.comparison_tests import *
|
|
from triqs.utility.h5diff import h5diff
|
|
import numpy as np
|
|
SK = SumkDFTTools(hdf_file = 'SrVO3.ref.h5')
|
|
|
|
dm = SK.density_matrix(method = 'using_gf', transform_to_solver_blocks=False, with_Sigma=False)
|
|
dm_pc = SK.partial_charges(with_Sigma=False, with_dc=False)
|
|
dm_pi = SK.density_matrix_using_point_integration()
|
|
|
|
for key, value in dm[0].items():
|
|
assert (np.allclose(value, dm_pi[0][key], atol=1e-6, rtol=1e-6))
|
|
|
|
with HDFArchive('sumkdft_basic.out.h5','w') as ar:
|
|
ar['dm'] = dm
|
|
ar['dm_pc'] = dm_pc
|
|
|
|
if mpi.is_master_node():
|
|
h5diff('sumkdft_basic.out.h5','sumkdft_basic.ref.h5')
|